MMsINC Database Search


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MMsINC code: MMs02241850

Type: Tautomer
Formula: C₁₄H₁₈Cl₃N

SMILES:

ClC(Cl)(Cl)CN1CCCCC1Cc1ccccc1

InChI:

InChI=1/C14H18Cl3N/c15-14(16,17)11-18-9-5-4-8-13(18)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8203 kcal/mol

Physical Properties
Molecular Weight: 306.664 g/mol	logS: -4.47971	SlogP: 4.87367	Reactive groups: 0

Topological Properties
Globularity: 0.144933	Sterimol/B1: 3.31367	Sterimol/B2: 4.5776	Sterimol/B3: 5.12154
Sterimol/B4: 5.69269	Sterimol/L: 14.0012

Surface and Volume Properties
Accessible surface: 494.661	Positive charged surface: 238.669	Negative charged surface: 255.993	Volume: 276.5
Hydrophobic surface: 337.931	Hydrophilic surface: 156.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02241849
NCID-ZINC01585490